The thermal response of hydrogen bonds is a crucial aspect in the self-assembly of molecular nanostructures. To gain a detailed understanding of their response, we investigated infrared spectra of monomers and hydrogen-bonded dimers of two uracil-derivative molecules, supported by density functional theory calculations. Matrix isolation spectra of monomers, temperature dependence in the solid state, and ab initio molecular dynamics calculations give a comprehensive picture about the dimer structure and dynamics of such systems as well as a proper assignment of hydrogen-bond affected bands. The evolution of the hydrogen bond melting is followed by calculating the C - OH-N distance distributions at different temperatures. The result of this calculation yields excellent agreement with the H-bond melting temperature observed by experiment. © 2012 American Chemical Society.
CITATION STYLE
Szekrényes, Z., Kamarás, K., Tarczay, G., Llanes-Pallás, A., Marangoni, T., Prato, M., … Persson, M. (2012). Melting of hydrogen bonds in uracil derivatives probed by infrared spectroscopy and ab initio molecular dynamics. Journal of Physical Chemistry B, 116(15), 4626–4633. https://doi.org/10.1021/jp212115h
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